CID 291663

Nybomycin acetate

Structural Information

Molecular Formula
C18H16N2O5
SMILES
CC1=CC(=O)N2COC3=C2C1=CC4=C3N(C(=O)C=C4COC(=O)C)C
InChI
InChI=1S/C18H16N2O5/c1-9-4-15(23)20-8-25-18-16-13(6-12(9)17(18)20)11(7-24-10(2)21)5-14(22)19(16)3/h4-6H,7-8H2,1-3H3
InChIKey
XYJPAUAINJQUMT-UHFFFAOYSA-N
Compound name
(3,10-dimethyl-4,12-dioxo-15-oxa-3,13-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),5,8,10-pentaen-6-yl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

340.10593 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.11321 176.9
[M+Na]+ 363.09515 190.1
[M-H]- 339.09865 182.4
[M+NH4]+ 358.13975 192.3
[M+K]+ 379.06909 187.0
[M+H-H2O]+ 323.10319 169.0
[M+HCOO]- 385.10413 194.9
[M+CH3COO]- 399.11978 189.4
[M+Na-2H]- 361.08060 181.3
[M]+ 340.10538 187.3
[M]- 340.10648 187.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe